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Questions related from Prerna Bansal
I want to make a cylindrical shape configuration for my study using PACKMOL, can anybody suggest what would be the input file change in it if we use sphere for spherical shape. i tried replacing...
03 March 2019 5,540 2 View
Hi,I am trying to NVT equilibrate without constraints after NPT simulation with constraints. but i am getting the errors in tau_t and many more. can anyone suggest what is wrong with the mdp file.
03 March 2019 7,866 5 View
while giving new material option and browse unit cell, it asked for topology file which i tried to generate using GROMACS but when i upload it and try to build device, it says non-invertible...
02 February 2019 2,164 1 View
Fatal error: In the chosen force field there is no residue type for 'MET' as a standalone (starting & ending) residue
02 February 2019 7,143 3 View
Hello everyone, while running nvt equilibration i am getting the error as: Cannot find position restraint file restraint.gro (option -r). From GROMACS-2018, you need to specify the position...
02 February 2019 9,834 1 View
i am getting this error while running NAMD could anyone help...
01 January 2019 8,282 3 View
Hi Everyone, I am trying to run the NAMD configuration file but as soon as i run the command as namd2 minimize.namd > dummy.out it gives an error as: charm++ fatal error: unable to...
01 January 2019 1,775 8 View
Fatal error: Can not read file ions.tpr, this file is from a GROMACS version which is older than 2.0 Make a new one with grompp or use a gro or pdb file, if possible can...
10 October 2018 7,249 2 View
does that mean reaction proceeds via SN1 mechanism or the TS doesn't exists?
08 August 2018 5,908 1 View
Gaussian
07 July 2018 7,540 0 View
Gromacs
06 June 2018 10,225 4 View
GROMACS
06 June 2018 3,006 1 View
06 June 2018 10,031 0 View
What are the best software for treating nanoparticles apart from materials suite-schrodinger?
09 September 2016 6,046 4 View
is it correct to perform homolgy modelling of a particular length of fasta sequence rather complete fasta sequence?
03 March 2015 6,734 5 View
10 October 2014 8,413 0 View
gaussian
06 June 2014 4,494 3 View
.
02 February 2014 8,835 0 View
Quantum tunneling
10 October 2013 8,293 1 View
04 April 2013 7,418 7 View